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{
"id": "mp-571284",
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{
"id": "mp-755884",
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"structure_string": "Mn3 Co2 Te3 O16\n1.0\n3.037592 5.352929 0.000000\n-3.037592 5.352929 0.000000\n0.000000 0.122234 9.199691\nMn Co Te O\n3 2 3 16\ndirect\n0.832326 0.832326 0.786541 Mn\n0.164770 0.664724 0.289410 Mn\n0.664724 0.164770 0.289410 Mn\n0.675331 0.675331 0.484993 Co\n0.346269 0.346269 0.017996 Co\n0.334861 0.831459 0.787353 Te\n0.831459 0.334861 0.787353 Te\n0.166624 0.166624 0.286965 Te\n0.322752 0.845523 0.396077 O\n0.518129 0.518129 0.664017 O\n0.646682 0.646682 0.912658 O\n0.016410 0.016410 0.670903 O\n0.006477 0.006477 0.180728 O\n0.845523 0.322752 0.396077 O\n0.508387 0.956998 0.674371 O\n0.956998 0.508387 0.674371 O\n0.159562 0.159562 0.900564 O\n0.843505 0.843505 0.391975 O\n0.040407 0.478889 0.165455 O\n0.478889 0.040407 0.165455 O\n0.323989 0.323989 0.402316 O\n0.170600 0.681845 0.890704 O\n0.474194 0.474194 0.178411 O\n0.681845 0.170600 0.890704 O\n",
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{
"id": "mp-1210198",
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"structure_string": "Na4 Co8 Se8 O28\n1.0\n6.053222 0.000000 0.000000\n0.000000 8.379700 0.000000\n0.000000 0.000000 13.513613\nNa Co Se O\n4 8 8 28\ndirect\n0.250000 0.630372 0.248866 Na\n0.750000 0.369628 0.751134 Na\n0.750000 0.130372 0.251134 Na\n0.250000 0.869628 0.748866 Na\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.274597 0.115665 Co\n0.750000 0.725403 0.884335 Co\n0.750000 0.774597 0.384335 Co\n0.250000 0.225403 0.615665 Co\n0.250000 0.273803 0.328069 Se\n0.750000 0.726197 0.671931 Se\n0.750000 0.773803 0.171931 Se\n0.250000 0.226197 0.828069 Se\n0.250000 0.879715 0.474499 Se\n0.750000 0.120285 0.525501 Se\n0.750000 0.379715 0.025501 Se\n0.250000 0.620285 0.974499 Se\n0.525542 0.249109 0.013987 O\n0.474458 0.750891 0.986013 O\n0.474458 0.749109 0.486013 O\n0.025542 0.750891 0.986013 O\n0.525542 0.250891 0.513987 O\n0.974458 0.249109 0.013987 O\n0.974458 0.250891 0.513987 O\n0.025542 0.749109 0.486013 O\n0.040736 0.300782 0.242756 O\n0.959264 0.699218 0.757244 O\n0.959264 0.800782 0.257244 O\n0.540736 0.699218 0.757244 O\n0.040736 0.199218 0.742756 O\n0.459264 0.300782 0.242756 O\n0.459264 0.199218 0.742756 O\n0.540736 0.800782 0.257244 O\n0.250000 0.464393 0.387017 O\n0.750000 0.535607 0.612983 O\n0.750000 0.964393 0.112983 O\n0.250000 0.035607 0.887017 O\n0.250000 0.527471 0.087504 O\n0.750000 0.472529 0.912496 O\n0.750000 0.027471 0.412496 O\n0.250000 0.972529 0.587504 O\n0.250000 0.029896 0.082395 O\n0.750000 0.970104 0.917605 O\n0.750000 0.529896 0.417605 O\n0.250000 0.470104 0.582395 O\n",
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"formula_full": "Na4 Co8 Se8 O28",
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{
"id": "mp-1175219",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.817191 0.000000 0.000000\n2.891236 5.168837 0.000000\n2.883675 0.406295 7.159149\nLi Mn Co O\n7 4 1 12\ndirect\n0.997680 0.505121 0.007512 Li\n0.996566 0.169790 0.337202 Li\n0.001555 0.827664 0.655731 Li\n0.500432 0.000466 0.999305 Li\n0.502445 0.665764 0.338560 Li\n0.502557 0.331867 0.661964 Li\n0.994436 0.668805 0.336725 Li\n0.001975 0.995678 0.001040 Mn\n0.501426 0.163094 0.336341 Mn\n0.998765 0.339741 0.661827 Mn\n0.491752 0.509147 0.003201 Mn\n0.504950 0.826861 0.663673 Co\n0.247977 0.139600 0.818928 O\n0.260249 0.811327 0.143893 O\n0.261028 0.462059 0.492057 O\n0.722861 0.675480 0.839634 O\n0.719500 0.347727 0.173596 O\n0.725993 0.002372 0.501170 O\n0.742320 0.871753 0.172441 O\n0.743657 0.518465 0.520892 O\n0.746994 0.196488 0.848601 O\n0.275685 0.331139 0.163268 O\n0.282235 0.986441 0.490857 O\n0.276962 0.653151 0.831578 O\n",
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{
"id": "mp-746071",
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"structure_string": "K4 Fe4 P4 O16\n1.0\n5.404592 0.000000 0.000000\n0.000000 6.763002 0.000000\n0.000000 0.000000 10.430270\nK Fe P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.028059 0.750000 0.297679 Fe\n0.471941 0.750000 0.797679 Fe\n0.971941 0.250000 0.702321 Fe\n0.528059 0.250000 0.202321 Fe\n0.541817 0.750000 0.125942 P\n0.958183 0.750000 0.625942 P\n0.458183 0.250000 0.874058 P\n0.041817 0.250000 0.374058 P\n0.743941 0.250000 0.857527 O\n0.165174 0.434496 0.310905 O\n0.665174 0.565504 0.189095 O\n0.834826 0.934496 0.689095 O\n0.334826 0.065504 0.810905 O\n0.834826 0.565504 0.689095 O\n0.334826 0.434496 0.810905 O\n0.165174 0.065504 0.310905 O\n0.256059 0.750000 0.142473 O\n0.756059 0.250000 0.357527 O\n0.665174 0.934496 0.189095 O\n0.243941 0.750000 0.642473 O\n0.602279 0.750000 0.978802 O\n0.397721 0.250000 0.021198 O\n0.102279 0.250000 0.521198 O\n0.897721 0.750000 0.478802 O\n",
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{
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{
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"structure_string": "V12 O24\n1.0\n6.015486 -0.006852 0.006005\n3.001972 5.202536 0.007230\n9.029810 5.210049 14.362500\nV O\n12 24\ndirect\n0.489283 0.489149 0.165585 V\n0.005272 0.508793 0.496288 V\n0.517277 0.501623 0.324227 V\n0.486036 0.023455 0.166765 V\n0.501607 0.511755 0.493984 V\n0.025920 0.490565 0.164618 V\n0.506378 0.495552 0.662881 V\n0.499436 0.005075 0.496761 V\n0.502513 0.500727 0.824983 V\n0.488143 0.007980 0.836486 V\n0.006734 0.490674 0.835855 V\n0.876159 0.874974 0.955701 V\n0.234123 0.233135 0.106974 O\n0.233541 0.712595 0.105593 O\n0.256681 0.258722 0.242072 O\n0.708573 0.235901 0.106813 O\n0.268673 0.277298 0.418252 O\n0.306229 0.723539 0.247460 O\n0.747842 0.746183 0.085551 O\n0.727438 0.298328 0.248641 O\n0.278241 0.702978 0.416247 O\n0.269394 0.277205 0.563228 O\n0.700980 0.268123 0.416586 O\n0.728315 0.724099 0.248347 O\n0.268581 0.270341 0.754202 O\n0.303327 0.747241 0.572974 O\n0.736822 0.731773 0.428828 O\n0.729283 0.305704 0.576387 O\n0.272987 0.275071 0.903709 O\n0.283975 0.703851 0.748519 O\n0.706663 0.278340 0.750675 O\n0.744909 0.738344 0.570709 O\n0.228782 0.763420 0.912592 O\n0.764376 0.229149 0.912274 O\n0.711409 0.714298 0.781973 O\n0.762495 0.762442 0.912159 O\n",
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{
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"structure_string": "Ba3 Ru1 F6\n1.0\n0.514177 1.038133 -6.423051\n-4.355223 -7.181574 0.066641\n-2.119629 6.197456 0.051604\nBa Ru F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ru\n0.749680 0.176190 0.422646 F\n0.250320 0.823809 0.577354 F\n0.748338 0.752545 0.576907 F\n0.251662 0.247455 0.423093 F\n0.154068 0.770899 0.000579 F\n0.845932 0.229101 0.999421 F\n",
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{
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{
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"structure_string": "Mg12 Fe2 Ni2\n1.0\n4.614085 0.000000 0.000000\n0.000000 6.044421 0.000000\n0.000000 0.000000 10.089747\nMg Fe Ni\n12 2 2\ndirect\n0.000000 0.248873 0.584100 Mg\n0.000000 0.751127 0.584100 Mg\n0.500000 0.253130 0.408208 Mg\n0.500000 0.746870 0.408208 Mg\n0.500000 0.000000 0.675962 Mg\n0.500000 0.000000 0.175695 Mg\n0.000000 0.748873 0.084100 Mg\n0.000000 0.251127 0.084100 Mg\n0.500000 0.753130 0.908208 Mg\n0.500000 0.246870 0.908208 Mg\n0.500000 0.500000 0.175962 Mg\n0.500000 0.500000 0.675695 Mg\n0.000000 0.000000 0.831582 Fe\n0.000000 0.500000 0.331582 Fe\n0.000000 0.000000 0.332148 Ni\n0.000000 0.500000 0.832148 Ni\n",
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"formula_full": "Mg12 Fe2 Ni2",
"formula_reduced": "Mg6FeNi",
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},
{
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"structure_string": "Rb2 W1 Br6\n1.0\n0.000000 5.398276 5.398276\n5.398276 0.000000 5.398276\n5.398276 5.398276 0.000000\nRb W Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 W\n0.763075 0.236925 0.763075 Br\n0.236925 0.236925 0.763075 Br\n0.763075 0.763075 0.236925 Br\n0.236925 0.763075 0.236925 Br\n0.236925 0.763075 0.763075 Br\n0.763075 0.236925 0.236925 Br\n",
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"W",
"Br"
],
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"density": 4.402747950809197,
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"volume": 314.62646524825436,
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"formula_full": "Rb2 W1 Br6",
"formula_reduced": "Rb2WBr6",
"formula_anonymous": "AB2C6",
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},
{
"id": "mp-556492",
"created_at": "2022-09-04T14:46:29.610595Z",
"structure_string": "Co1 Pt1 F6\n1.0\n4.828919 -2.596172 0.000000\n4.828919 2.596172 0.000000\n3.433140 0.000000 4.274590\nCo Pt F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Pt\n0.246825 0.621194 0.886801 F\n0.621194 0.886801 0.246825 F\n0.378806 0.113199 0.753175 F\n0.753175 0.378806 0.113199 F\n0.886801 0.246825 0.621194 F\n0.113199 0.753175 0.378806 F\n",
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"volume": 107.17854165095699,
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"formula_full": "Co1 Pt1 F6",
"formula_reduced": "CoPtF6",
"formula_anonymous": "ABC6",
"energy": -40.21692841,
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]
}